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Hf5TaFe6

Alexandria ALEX

Alex-ID: agm006111076 · Space group: Cmmm (#65)

Basic Information

Formula
Hf5TaFe6
Alex-ID
agm006111076
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.54
ų
Cell a
4.4105
Å
Cell b
6.2558
Å
Cell c
6.9738
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TaFe6
Hf
5.00 · 41.7%
Fe
6.00 · 50.0%
Ta
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-115.9000
eV
Raw total energy
-115.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.9816
Total magnetisation
1.2733
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

HfFe2 Ta7Fe6 HfFe

Computed at

2023-08-26 12:28:41.138237

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111076).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006111076
data_agm006111076
_cell_length_a     4.41045
_cell_length_b     6.25583
_cell_length_c     6.97377
_cell_angle_alpha  90.00048
_cell_angle_beta   71.56569
_cell_angle_gamma  90.00155
_cell_volume       182.54039
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.66666 0.50000 0.66668 1.00000
  Hf2 Hf 0.33403 1.00000 0.33194 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.66597 0.00000 0.66806 1.00000
  Hf5 Hf 0.33334 0.50000 0.33332 1.00000
  Fe1 Fe 0.83643 0.75340 0.32712 1.00000
  Fe2 Fe 0.83645 0.24660 0.32712 1.00000
  Fe3 Fe 0.50000 0.24306 1.00000 1.00000
  Fe4 Fe 0.50000 0.75694 0.00000 1.00000
  Fe5 Fe 0.16355 0.75340 0.67288 1.00000
  Fe6 Fe 0.16357 0.24660 0.67288 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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